68353021 -OEChem-04182418583D 39 41 0 1 0 0 0 0 0999 V2000 2.7426 1.5600 -0.3441 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 0.7074 -0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7253 -1.1845 0.8311 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -0.9497 0.1449 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5651 -0.0246 0.5120 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9101 -0.4314 -0.1220 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6785 0.8316 1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7567 -1.2455 -1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 0.5766 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 0.3104 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6387 1.6989 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -0.6787 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 0.1729 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 1.5658 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 -0.8117 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 0.6015 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 -0.7200 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 0.9908 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7763 -1.6839 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4776 0.0174 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 -1.3032 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0507 -0.9517 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4541 0.4836 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2093 1.7655 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 0.3108 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 1.1128 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 -0.6782 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7340 -1.5031 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2101 -2.1773 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6056 -1.4542 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9759 -0.5909 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 2.6779 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 -1.5605 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 2.4738 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 -1.7993 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 2.0200 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 -2.7183 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5276 0.2977 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 -2.0467 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 13 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 68353021 > 0.6 > 1 18 50 17 44 35 52 14 29 3 42 47 16 6 46 43 24 40 10 11 51 8 31 21 45 36 19 48 49 30 4 5 33 32 41 2 20 26 7 12 38 13 37 28 9 22 25 39 27 15 34 23 > 29 1 -0.08 10 0.05 11 -0.15 12 -0.15 13 0.33 14 -0.15 15 -0.15 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 3 -0.99 30 0.36 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.28 6 0.27 9 0.08 > 4 > 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 5 1 4 13 16 17 rings 6 16 17 18 19 20 21 rings 6 9 10 11 12 14 15 rings > 21 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 0412FBFD00000001 > 55.2958 > 35.593 > 10 15 14836116676181978690 10299344 5 18272936028707112206 106641 1 18131350847025367395 11315181 36 18202282520499228577 11524674 6 16272206409901808575 11578080 2 17201060742398052994 12107183 9 17546163005155841272 12166972 35 18412826910410865008 12236239 1 18344146981833375032 12516196 113 18343299275574752248 12596602 18 17846780702037955770 13073987 5 18339920416613896648 13288520 33 18408603665490392533 13533116 47 18410291389963976826 13668630 136 17603587452480295395 13685833 64 18333452044951304595 13862211 1 18413385458349219015 13885169 127 18186800250134943109 1420 363 17749394753921289680 14251764 18 18272650169138381116 14251764 46 17632576050264823358 14341114 176 18335143081482607076 14848160 23 17385445427317625713 14849402 71 17702943780815181264 15196674 1 18336825291218274268 15716309 27 18413108355633410635 17492 89 18121495753187914226 17844677 252 18186806854898053652 17857418 61 18411134744914424079 18222031 100 15791736299778736406 200 152 18410852148756115724 20028762 73 18343298167368286246 20645477 56 13254793521412884081 21130935 74 18060136510182871414 21236236 1 18410291372763287861 21267235 1 18410859828985621246 21623969 137 18409173198806317458 21682296 61 18336270028823880435 220451 1 14476960086440995068 22224240 67 17060335232458508855 23081809 10 18334864900218701156 23402539 116 18341608201142903757 23522609 53 18197807503152239160 23559900 14 17023188266157570341 29717793 49 11674875572763913912 34797466 226 17704076218548100612 3545911 37 18408603669658765764 4015057 19 18041285486424907777 4073 2 17822859796247884818 4325135 7 18409448093839824758 4463277 17 18410854352264262181 465052 167 18410859871181141190 474229 33 18410011039836310855 5104073 3 18338510816926852064 542803 24 16773794792704024728 59682541 35 18339071684169054096 59755656 215 16370440042728212138 59755656 520 12535343489467585485 7495541 125 17917425466599733857 9996256 80 18343864407186729102 > 420.19 17.65 1.62 0.96 3.87 0.11 -0.16 -5.96 -2.19 -0.53 0.03 1.44 -0.03 -1.04 > 894.868 > 236.3 > 2 5 10 $$$$